#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012176.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2012176 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1109 _journal_page_last 1111 _publ_section_title ; Polysulfonylamines. CXLV. N-Diethylcarbamoyl-o-benzenedisulfonimide, a urea with non-planar geometry at nitrogen and an amide single bond ; loop_ _publ_author_name 'Dalluhn, J\"org' 'Pr\"ohl, Hans-Heinrich' 'Fischer, Axel K.' 'Jones, Peter G.' 'Blaschette, Armand' _chemical_formula_moiety 'C11 H14 N2 O5 S2' _chemical_formula_sum 'C11 H14 N2 O5 S2' _chemical_formula_iupac 'C11 H14 N2 O5 S2' _chemical_formula_weight 318.36 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.393(5) _cell_length_b 8.201(2) _cell_length_c 12.606(4) _cell_angle_alpha 90.00 _cell_angle_beta 113.17(2) _cell_angle_gamma 90.00 _cell_volume 1368.0(7) _cell_formula_units_Z 4 _cell_measurement_temperature 143(2) _exptl_crystal_density_diffrn 1.546 _diffrn_ambient_temperature 143(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N1 .24106(12) .6992(2) .08380(14) .0200(3) Uani d . 1 . . N S11 .19650(4) .50867(6) .03680(4) .02337(14) Uani d . 1 . . S S12 .16513(4) .78269(6) .14448(4) .02120(14) Uani d . 1 . . S O11 .27952(13) .4113(2) .04090(15) .0359(4) Uani d . 1 . . O O12 .11009(12) .5256(2) -.06853(13) .0315(4) Uani d . 1 . . O O13 .22294(12) .89650(19) .22951(15) .0333(4) Uani d . 1 . . O O14 .07488(12) .8340(2) .05270(14) .0314(4) Uani d . 1 . . O O1 .37525(11) .6333(2) .25868(12) .0293(4) Uani d . 1 . . O N2 .40942(13) .7615(2) .11781(14) .0217(3) Uani d . 1 . . N C11 .15706(15) .4629(2) .14922(17) .0225(4) Uani d . 1 . . C C12 .14171(14) .6009(2) .20397(16) .0207(4) Uani d . 1 . . C C13 .11047(15) .5892(3) .29436(18) .0291(5) Uani d . 1 . . C H13 .0999 .6836 .3319 .035 Uiso calc R 1 . . H C14 .09523(17) .4344(4) .3278(2) .0392(6) Uani d . 1 . . C H14 .0736 .4222 .3895 .047 Uiso calc R 1 . . H C15 .11067(18) .2970(3) .2735(2) .0408(6) Uani d . 1 . . C H15 .1001 .1924 .2992 .049 Uiso calc R 1 . . H C16 .14131(17) .3085(3) .1821(2) .0325(5) Uani d . 1 . . C H16 .1510 .2141 .1439 .039 Uiso calc R 1 . . H C1 .35004(15) .6945(2) .16365(16) .0209(4) Uani d . 1 . . C C21 .51892(15) .7620(3) .18623(18) .0281(5) Uani d . 1 . . C H21A .5316 .7564 .2692 .034 Uiso calc R 1 . . H H21B .5479 .8655 .1727 .034 Uiso calc R 1 . . H C22 .37466(15) .8374(3) .00295(16) .0243(4) Uani d . 1 . . C H22A .3111 .7845 -.0486 .029 Uiso calc R 1 . . H H22B .4259 .8194 -.0301 .029 Uiso calc R 1 . . H C23 .57116(19) .6206(3) .1559(3) .0432(6) Uani d . 1 . . C H23A .6440 .6269 .2018 .052 Uiso calc R 1 . . H H23B .5584 .6252 .0737 .052 Uiso calc R 1 . . H H23C .5449 .5178 .1726 .052 Uiso calc R 1 . . H C24 .35701(19) 1.0178(3) .0081(2) .0345(5) Uani d . 1 . . C H24A .3365 1.0648 -.0693 .041 Uiso calc R 1 . . H H24B .4195 1.0701 .0603 .041 Uiso calc R 1 . . H H24C .3036 1.0357 .0366 .041 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1 .0228(8) .0204(8) .0212(8) .0002(6) .0134(7) .0009(6) S11 .0285(3) .0219(3) .0221(2) .0014(2) .0125(2) -.00446(19) S12 .0253(3) .0171(2) .0268(3) .00109(18) .0163(2) -.00021(18) O11 .0406(9) .0314(9) .0402(9) .0073(7) .0208(8) -.0088(7) O12 .0335(9) .0366(9) .0225(7) -.0009(7) .0090(7) -.0068(6) O13 .0401(9) .0237(8) .0433(9) -.0071(7) .0242(8) -.0124(7) O14 .0305(8) .0320(8) .0370(8) .0111(7) .0190(7) .0098(7) O1 .0335(8) .0369(9) .0209(7) .0043(7) .0144(6) .0084(6) N2 .0224(8) .0269(9) .0188(8) .0020(7) .0112(6) .0039(7) C11 .0223(10) .0206(10) .0241(9) -.0034(8) .0085(8) .0003(7) C12 .0206(9) .0230(10) .0196(8) -.0029(8) .0092(7) .0012(7) C13 .0213(10) .0466(14) .0212(9) -.0049(9) .0103(8) .0003(9) C14 .0254(11) .0651(18) .0263(11) -.0126(11) .0093(9) .0135(11) C15 .0291(12) .0435(15) .0402(13) -.0118(11) .0033(10) .0215(12) C16 .0289(11) .0234(11) .0379(12) -.0064(9) .0053(9) .0049(9) C1 .0236(10) .0226(10) .0197(9) .0024(8) .0120(8) .0006(7) C21 .0229(10) .0344(12) .0269(10) -.0011(9) .0096(8) .0044(9) C22 .0231(10) .0351(11) .0181(9) -.0016(8) .0118(8) .0055(8) C23 .0335(13) .0392(14) .0602(17) .0089(11) .0220(12) .0077(12) C24 .0362(12) .0345(13) .0341(12) -.0002(10) .0151(10) .0113(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 S11 . 1.7041(18) y N1 S12 . 1.7048(17) y N1 C1 . 1.494(3) y O1 C1 . 1.215(2) y N2 C1 . 1.325(2) y N2 C21 . 1.469(3) y N2 C22 . 1.471(2) y S11 O11 . 1.4211(17) ? S11 O12 . 1.4246(17) ? S11 C11 . 1.762(2) ? S12 O13 . 1.4180(16) ? S12 O14 . 1.4215(17) ? S12 C12 . 1.760(2) ? C11 C16 . 1.379(3) ? C11 C12 . 1.388(3) ? C12 C13 . 1.383(3) ? C13 C14 . 1.382(4) ? C14 C15 . 1.381(4) ? C15 C16 . 1.390(4) ? C21 C23 . 1.511(3) ? C22 C24 . 1.507(3) ? C13 H13 . .9500 ? C14 H14 . .9500 ? C15 H15 . .9500 ? C16 H16 . .9500 ? C21 H21A . .9900 ? C21 H21B . .9900 ? C22 H22A . .9900 ? C22 H22B . .9900 ? C23 H23A . .9800 ? C23 H23B . .9800 ? C23 H23C . .9800 ? C24 H24A . .9800 ? C24 H24B . .9800 ? C24 H24C . .9800 ?